(2-formyl-3-hydroxyphenyl) 2-[(3R)-3-fluoropyrrolidin-1-yl]pyridine-3-carboxylate

C17H15FN2O4 — CID 146369911

IUPAC(2-formyl-3-hydroxyphenyl) 2-[(3R)-3-fluoropyrrolidin-1-yl]pyridine-3-carboxylate
SMILESO=Cc1c(O)cccc1OC(=O)c1cccnc1N1CC[C@@H](F)C1
InChIInChI=1S/C17H15FN2O4/c18-11-6-8-20(9-11)16-12(3-2-7-19-16)17(23)24-15-5-1-4-14(22)13(15)10-21/h1-5,7,10-11,22H,6,8-9H2/t11-/m1/s1
InChIKeyFYFCSIISVPPODV-LLVKDONJSA-N
MW330.31 g/mol
LogP2.37
Rot. Bonds4

About (2-formyl-3-hydroxyphenyl) 2-[(3R)-3-fluoropyrrolidin-1-yl]pyridine-3-carboxylate

(2-formyl-3-hydroxyphenyl) 2-[(3R)-3-fluoropyrrolidin-1-yl]pyridine-3-carboxylate (PubChem CID 146369911) has the molecular formula C17H15FN2O4 and a molecular weight of 330.31 g/mol. Its IUPAC name is (2-formyl-3-hydroxyphenyl) 2-[(3R)-3-fluoropyrrolidin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Name(2-formyl-3-hydroxyphenyl) 2-[(3R)-3-fluoropyrrolidin-1-yl]pyridine-3-carboxylate
PubChem CID146369911
Molecular FormulaC17H15FN2O4
Molecular Weight330.31 g/mol
Exact Mass330.10
IUPAC Name(2-formyl-3-hydroxyphenyl) 2-[(3R)-3-fluoropyrrolidin-1-yl]pyridine-3-carboxylate
SMILESO=Cc1c(O)cccc1OC(=O)c1cccnc1N1CC[C@@H](F)C1
InChIInChI=1S/C17H15FN2O4/c18-11-6-8-20(9-11)16-12(3-2-7-19-16)17(23)24-15-5-1-4-14(22)13(15)10-21/h1-5,7,10-11,22H,6,8-9H2/t11-/m1/s1
InChIKeyFYFCSIISVPPODV-LLVKDONJSA-N
XLogP2.37
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.31
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-formyl-3-hydroxyphenyl) 2-[(3R)-3-fluoropyrrolidin-1-yl]pyridine-3-carboxylate?
The IUPAC name of (2-formyl-3-hydroxyphenyl) 2-[(3R)-3-fluoropyrrolidin-1-yl]pyridine-3-carboxylate (CID 146369911) is (2-formyl-3-hydroxyphenyl) 2-[(3R)-3-fluoropyrrolidin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for (2-formyl-3-hydroxyphenyl) 2-[(3R)-3-fluoropyrrolidin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for (2-formyl-3-hydroxyphenyl) 2-[(3R)-3-fluoropyrrolidin-1-yl]pyridine-3-carboxylate is O=Cc1c(O)cccc1OC(=O)c1cccnc1N1CC[C@@H](F)C1.
What is the InChIKey of (2-formyl-3-hydroxyphenyl) 2-[(3R)-3-fluoropyrrolidin-1-yl]pyridine-3-carboxylate?
The InChIKey is FYFCSIISVPPODV-LLVKDONJSA-N. The full InChI is InChI=1S/C17H15FN2O4/c18-11-6-8-20(9-11)16-12(3-2-7-19-16)17(23)24-15-5-1-4-14(22)13(15)10-21/h1-5,7,10-11,22H,6,8-9H2/t11-/m1/s1.
What are the key properties of (2-formyl-3-hydroxyphenyl) 2-[(3R)-3-fluoropyrrolidin-1-yl]pyridine-3-carboxylate?
(2-formyl-3-hydroxyphenyl) 2-[(3R)-3-fluoropyrrolidin-1-yl]pyridine-3-carboxylate has a molecular weight of 330.31 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-formyl-3-hydroxyphenyl) 2-[(3R)-3-fluoropyrrolidin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 146369911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).